N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

C22H24N4O2S3 — CID 56766170

About N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (PubChem CID 56766170) has the molecular formula C22H24N4O2S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• PubChem CID: 56766170
• Molecular Formula: C22H24N4O2S3
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3(c4cccs4)CCCC3)s2)c1C
• InChI: InChI=1S/C22H24N4O2S3/c1-14-7-5-8-16(15(14)2)23-18(27)13-30-21-26-25-20(31-21)24-19(28)22(10-3-4-11-22)17-9-6-12-29-17/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: HTTVFRKURBYBDP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The IUPAC name of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (CID 56766170) is N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3(c4cccs4)CCCC3)s2)c1C.

What is the InChIKey of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The InChIKey is HTTVFRKURBYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S3/c1-14-7-5-8-16(15(14)2)23-18(27)13-30-21-26-25-20(31-21)24-19(28)22(10-3-4-11-22)17-9-6-12-29-17/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,23,27)(H,24,25,28).

What are the key properties of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 56766170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).